4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

C12H21F3N2O — CID 115522308

IUPAC4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCCC(F)(F)F)CCC1N
InChIInChI=1S/C12H21F3N2O/c1-8-7-9(3-4-10(8)16)11(18)17-6-2-5-12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)
InChIKeySBQSDYPPDKEPBE-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.21
Rot. Bonds4

About 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (PubChem CID 115522308) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
PubChem CID115522308
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESCC1CC(C(=O)NCCCC(F)(F)F)CCC1N
InChIInChI=1S/C12H21F3N2O/c1-8-7-9(3-4-10(8)16)11(18)17-6-2-5-12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)
InChIKeySBQSDYPPDKEPBE-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.21
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

4-amino-3-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
CID 115522321
4-amino-3-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63231231
3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
CID 115522320
4-amino-N-butyl-3-methylcyclohexane-1-carboxamide
CID 62782491
4-amino-3-methyl-N-(3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 55139778
N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611
3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115521714
2-[(4-amino-3-methylcyclohexanecarbonyl)amino]ethyl carbamate
CID 83215209
4-amino-3-methyl-N-(2-propan-2-yloxyethyl)cyclohexane-1-carboxamide
CID 104766026
N-(4,4,4-trifluorobutyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 115522404
4-amino-N-[2-(dimethylamino)propyl]-3-methylcyclohexane-1-carboxamide
CID 62782736
N-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
CID 81433066

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (CID 115522308) is 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is CC1CC(C(=O)NCCCC(F)(F)F)CCC1N.
What is the InChIKey of 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The InChIKey is SBQSDYPPDKEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-8-7-9(3-4-10(8)16)11(18)17-6-2-5-12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide has a molecular weight of 266.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115522308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).