1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine

C37H52F5N3O3 — CID 145126995

IUPAC1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine
SMILESC=O.C=O.CCCN(CCC)c1ccc(C(F)(F)F)cn1.Cc1cc(OC2CCC(C)CC2)ccn1.Cc1ccc(CC(C)(F)F)cc1
InChIInChI=1S/C13H19NO.C12H17F3N2.C10H12F2.2CH2O/c1-10-3-5-12(6-4-10)15-13-7-8-14-11(2)9-13;1-3-7-17(8-4-2)11-6-5-10(9-16-11)12(13,14)15;1-8-3-5-9(6-4-8)7-10(2,11)12;2*1-2/h7-10,12H,3-6H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;3-6H,7H2,1-2H3;2*1H2
InChIKeyHPOGBKBEGWZYKJ-UHFFFAOYSA-N
MW681.83 g/mol
LogP9.90
Rot. Bonds9

About 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine

1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine (PubChem CID 145126995) has the molecular formula C37H52F5N3O3 and a molecular weight of 681.83 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine
PubChem CID145126995
Molecular FormulaC37H52F5N3O3
Molecular Weight681.83 g/mol
Exact Mass681.39
IUPAC Name1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine
SMILESC=O.C=O.CCCN(CCC)c1ccc(C(F)(F)F)cn1.Cc1cc(OC2CCC(C)CC2)ccn1.Cc1ccc(CC(C)(F)F)cc1
InChIInChI=1S/C13H19NO.C12H17F3N2.C10H12F2.2CH2O/c1-10-3-5-12(6-4-10)15-13-7-8-14-11(2)9-13;1-3-7-17(8-4-2)11-6-5-10(9-16-11)12(13,14)15;1-8-3-5-9(6-4-8)7-10(2,11)12;2*1-2/h7-10,12H,3-6H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;3-6H,7H2,1-2H3;2*1H2
InChIKeyHPOGBKBEGWZYKJ-UHFFFAOYSA-N
XLogP9.90
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Pyridin-2-yl-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine
CID 90644057
1-(3-Phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)-4-(pyridin-2-yl)piperazine
CID 11797416
2-(4-Ethoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrazine
CID 6482774
2-[4-(2,4-Difluorophenyl)piperazin-1-yl]-6-(4-ethoxyphenyl)pyrazine
CID 6482846
2-(4-Ethoxyphenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrazine
CID 6482912
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine
CID 6483169
2-[4-(3-Methoxyphenyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine
CID 6483170
N-ethoxy-1-[4-[2-[1-[4-(trifluoromethyl)-2-pyridyl]-4-piperidyl]ethoxy]phenyl]methanimine
CID 11820895
4-(2-Pyridin-2-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 10066135
4-Ethyl-2-[4-(trifluoromethyl)phenyl]-6-[2-(trifluoromethyl)pyridin-4-yl]oxypyrimidine
CID 17760989
N-[(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 19771962
2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-5-[6-[(E)-pent-3-enyl]-3-pyridinyl]pyrimidine
CID 20621771

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine?
The IUPAC name of 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine (CID 145126995) is 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine.
What is the SMILES notation for 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine?
The canonical SMILES for 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine is C=O.C=O.CCCN(CCC)c1ccc(C(F)(F)F)cn1.Cc1cc(OC2CCC(C)CC2)ccn1.Cc1ccc(CC(C)(F)F)cc1.
What is the InChIKey of 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine?
The InChIKey is HPOGBKBEGWZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C12H17F3N2.C10H12F2.2CH2O/c1-10-3-5-12(6-4-10)15-13-7-8-14-11(2)9-13;1-3-7-17(8-4-2)11-6-5-10(9-16-11)12(13,14)15;1-8-3-5-9(6-4-8)7-10(2,11)12;2*1-2/h7-10,12H,3-6H2,1-2H3;5-6,9H,3-4,7-8H2,1-2H3;3-6H,7H2,1-2H3;2*1H2.
What are the key properties of 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine?
1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine has a molecular weight of 681.83 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-4-methylbenzene;N,N-dipropyl-5-(trifluoromethyl)pyridin-2-amine;formaldehyde;2-methyl-4-(4-methylcyclohexyl)oxypyridine is sourced from PubChem (CID 145126995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).