1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine

C26H35F2N — CID 70243728

IUPAC1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
SMILESCCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)CCc1ccccc1
InChIInChI=1S/C26H35F2N/c1-3-24(29(2)18-17-20-7-5-4-6-8-20)15-11-21-9-12-22(13-10-21)23-14-16-25(27)26(28)19-23/h4-10,12-13,23-26H,3,11,14-19H2,1-2H3
InChIKeyQENJUCBCYPPHSY-UHFFFAOYSA-N
MW399.57 g/mol
LogP6.52
Rot. Bonds9

About 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine

1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine (PubChem CID 70243728) has the molecular formula C26H35F2N and a molecular weight of 399.57 g/mol. Its IUPAC name is 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine.

Molecular Properties

Compound Name1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
PubChem CID70243728
Molecular FormulaC26H35F2N
Molecular Weight399.57 g/mol
Exact Mass399.27
IUPAC Name1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
SMILESCCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)CCc1ccccc1
InChIInChI=1S/C26H35F2N/c1-3-24(29(2)18-17-20-7-5-4-6-8-20)15-11-21-9-12-22(13-10-21)23-14-16-25(27)26(28)19-23/h4-10,12-13,23-26H,3,11,14-19H2,1-2H3
InChIKeyQENJUCBCYPPHSY-UHFFFAOYSA-N
XLogP6.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260
1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242599
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
N-benzyl-4-[4-(3,4-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70238734
3-[4-(3,4-difluorocyclohexyl)phenyl]-N-ethyl-N-(2-phenylethyl)propan-1-amine
CID 70242028
acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242993
1-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70241618
acetonitrile;N-benzyl-1-[4-(2-fluorocyclopentyl)phenyl]-N-methylpentan-3-amine
CID 70244067
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
N-benzyl-4-[4-(3-fluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70242088
1-[4-(2-chlorocyclopropyl)phenyl]-N-ethyl-N-(2-phenylethyl)pentan-3-amine
CID 70242485

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine?
The IUPAC name of 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine (CID 70243728) is 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine.
What is the SMILES notation for 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine?
The canonical SMILES for 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine is CCC(CCc1ccc(C2CCC(F)C(F)C2)cc1)N(C)CCc1ccccc1.
What is the InChIKey of 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine?
The InChIKey is QENJUCBCYPPHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N/c1-3-24(29(2)18-17-20-7-5-4-6-8-20)15-11-21-9-12-22(13-10-21)23-14-16-25(27)26(28)19-23/h4-10,12-13,23-26H,3,11,14-19H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine?
1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine has a molecular weight of 399.57 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine is sourced from PubChem (CID 70243728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).