acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

C28H38F2N2 — CID 70243785

IUPACacetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1ccc(C2C(F)CCCC2F)cc1)CCc1ccccc1
InChIInChI=1S/C26H35F2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3
InChIKeyBGDCEPAHWUZXDH-UHFFFAOYSA-N
MW440.62 g/mol
LogP7.05
Rot. Bonds10

About acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (PubChem CID 70243785) has the molecular formula C28H38F2N2 and a molecular weight of 440.62 g/mol. Its IUPAC name is acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
PubChem CID70243785
Molecular FormulaC28H38F2N2
Molecular Weight440.62 g/mol
Exact Mass440.30
IUPAC Nameacetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1ccc(C2C(F)CCCC2F)cc1)CCc1ccccc1
InChIInChI=1S/C26H35F2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3
InChIKeyBGDCEPAHWUZXDH-UHFFFAOYSA-N
XLogP7.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242835
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70242553
acetonitrile;N-benzyl-4-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70244193
N-ethyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-(2-phenylethyl)propan-1-amine
CID 70241559
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70238562
N-benzyl-N-ethyl-3-[4-(2-fluorocyclopentyl)phenyl]propan-1-amine
CID 70244066
acetonitrile;N-benzyl-3-[4-(2-fluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70243217
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
CID 70242028

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The IUPAC name of acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (CID 70243785) is acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.
What is the SMILES notation for acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The canonical SMILES for acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is CC#N.CCCN(CCCc1ccc(C2C(F)CCCC2F)cc1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The InChIKey is BGDCEPAHWUZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3.
What are the key properties of acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine has a molecular weight of 440.62 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is sourced from PubChem (CID 70243785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).