1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine

C27H37F2N — CID 70242599

IUPAC1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
SMILESCCC(CCc1ccc(C2CC(F)C(F)C2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C27H37F2N/c1-4-25(30(20(2)3)17-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)24-18-26(28)27(29)19-24/h5-11,13-14,20,24-27H,4,12,15-19H2,1-3H3
InChIKeyBIGSTNBPTYPKEO-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.90
Rot. Bonds10

About 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine

1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine (PubChem CID 70242599) has the molecular formula C27H37F2N and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine.

Molecular Properties

Compound Name1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
PubChem CID70242599
Molecular FormulaC27H37F2N
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
SMILESCCC(CCc1ccc(C2CC(F)C(F)C2)cc1)N(CCc1ccccc1)C(C)C
InChIInChI=1S/C27H37F2N/c1-4-25(30(20(2)3)17-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)24-18-26(28)27(29)19-24/h5-11,13-14,20,24-27H,4,12,15-19H2,1-3H3
InChIKeyBIGSTNBPTYPKEO-UHFFFAOYSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine with MolForge

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Related Compounds

acetonitrile;1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70242598
1-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine
CID 70241618
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70242993
1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243728
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
N-benzyl-1-[4-(2,3-difluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241311
N-(2-phenylethyl)-N-propan-2-yl-1-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]pentan-3-amine
CID 70244106
N-benzyl-4-[4-(3,4-difluorocyclohexyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70238734
N-benzyl-1-[4-(2-fluorocyclobutyl)phenyl]-N-propan-2-ylpentan-3-amine
CID 70241233
acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70242952
acetonitrile;N-benzyl-4-[4-(3,4-difluorocyclopentyl)phenyl]-N-propylbutan-2-amine
CID 70243040
acetonitrile;N-benzyl-1-[4-(3,4-difluorocyclohexyl)phenyl]-N-methylpentan-3-amine
CID 70241260

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine?
The IUPAC name of 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine (CID 70242599) is 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine.
What is the SMILES notation for 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine?
The canonical SMILES for 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine is CCC(CCc1ccc(C2CC(F)C(F)C2)cc1)N(CCc1ccccc1)C(C)C.
What is the InChIKey of 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine?
The InChIKey is BIGSTNBPTYPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N/c1-4-25(30(20(2)3)17-16-21-8-6-5-7-9-21)15-12-22-10-13-23(14-11-22)24-18-26(28)27(29)19-24/h5-11,13-14,20,24-27H,4,12,15-19H2,1-3H3.
What are the key properties of 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine?
1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine has a molecular weight of 413.60 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpentan-3-amine is sourced from PubChem (CID 70242599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).