1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine

C16H29F3N2 — CID 65073299

IUPAC1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine
SMILESCC(C)N1CCCC(NC2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N2/c1-12(2)21-10-5-6-13(9-11-21)20-15-8-4-3-7-14(15)16(17,18)19/h12-15,20H,3-11H2,1-2H3
InChIKeyRKBGRBUBIRTUOK-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.96
Rot. Bonds3

About 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine

1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine (PubChem CID 65073299) has the molecular formula C16H29F3N2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine
PubChem CID65073299
Molecular FormulaC16H29F3N2
Molecular Weight306.42 g/mol
Exact Mass306.23
IUPAC Name1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine
SMILESCC(C)N1CCCC(NC2CCCCC2C(F)(F)F)CC1
InChIInChI=1S/C16H29F3N2/c1-12(2)21-10-5-6-13(9-11-21)20-15-8-4-3-7-14(15)16(17,18)19/h12-15,20H,3-11H2,1-2H3
InChIKeyRKBGRBUBIRTUOK-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 99600173
ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane
CID 168883189
1-(2,2-Difluoroethyl)-5-methylazepan-4-amine
CID 169135404
2-methyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 24692496
cis-(1S,2R)-2-methyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 28176657
trans-(1S,2S)-2-methyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 28176660
trans-(1R,2R)-2-methyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 28176662
cis-(1R,2S)-2-methyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 28176664
N-(2-methylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434483
N-(2-ethylbutyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434495
N-butyl-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434510
N-(3-methylbutyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434512

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine (CID 65073299) is 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine is CC(C)N1CCCC(NC2CCCCC2C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine?
The InChIKey is RKBGRBUBIRTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2/c1-12(2)21-10-5-6-13(9-11-21)20-15-8-4-3-7-14(15)16(17,18)19/h12-15,20H,3-11H2,1-2H3.
What are the key properties of 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine?
1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine has a molecular weight of 306.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-(trifluoromethyl)cyclohexyl]azepan-4-amine is sourced from PubChem (CID 65073299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).