N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride

C13H24ClF3N2O — CID 119621375

IUPACN-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)NCCNC1CCCCCC1
InChIInChI=1S/C13H23F3N2O.ClH/c14-13(15,16)8-7-12(19)18-10-9-17-11-5-3-1-2-4-6-11;/h11,17H,1-10H2,(H,18,19);1H
InChIKeyYSMSQYORQWLDFT-UHFFFAOYSA-N
MW316.80 g/mol
LogP3.18
Rot. Bonds6

About N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride (PubChem CID 119621375) has the molecular formula C13H24ClF3N2O and a molecular weight of 316.80 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride
PubChem CID119621375
Molecular FormulaC13H24ClF3N2O
Molecular Weight316.80 g/mol
Exact Mass316.15
IUPAC NameN-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)NCCNC1CCCCCC1
InChIInChI=1S/C13H23F3N2O.ClH/c14-13(15,16)8-7-12(19)18-10-9-17-11-5-3-1-2-4-6-11;/h11,17H,1-10H2,(H,18,19);1H
InChIKeyYSMSQYORQWLDFT-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 119619696
N-(3-cyclopentyloxypropyl)-4,4,4-trifluorobutanamide
CID 131949460
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N-[2-(cycloheptylamino)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 119620648
N-[2-(cycloheptylamino)ethyl]-3-phenoxypropanamide;hydrochloride
CID 119620109
N-[2-(cycloheptylamino)ethyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 124572050
N-[2-(cyclononylamino)ethyl]acetamide
CID 154969023
2-[acetyl(methyl)amino]-N-[2-(cycloheptylamino)ethyl]acetamide;hydrochloride
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N-[2-(cycloheptylamino)ethyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 119620939
N-[2-(cycloheptylamino)ethyl]-2-(4-fluorophenyl)acetamide
CID 78987135

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride (CID 119621375) is N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride is Cl.O=C(CCC(F)(F)F)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride?
The InChIKey is YSMSQYORQWLDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O.ClH/c14-13(15,16)8-7-12(19)18-10-9-17-11-5-3-1-2-4-6-11;/h11,17H,1-10H2,(H,18,19);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride has a molecular weight of 316.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-4,4,4-trifluorobutanamide;hydrochloride is sourced from PubChem (CID 119621375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).