(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

C18H30F3NO — CID 102557378

IUPAC(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCC(C)(C)C1CCCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H30F3NO/c1-17(2,3)14-8-5-10-22(11-9-14)16(23)13-6-4-7-15(12-13)18(19,20)21/h13-15H,4-12H2,1-3H3
InChIKeyPPDFDSUQCMHLLB-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.03
Rot. Bonds1

About (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 102557378) has the molecular formula C18H30F3NO and a molecular weight of 333.44 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID102557378
Molecular FormulaC18H30F3NO
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCC(C)(C)C1CCCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H30F3NO/c1-17(2,3)14-8-5-10-22(11-9-14)16(23)13-6-4-7-15(12-13)18(19,20)21/h13-15H,4-12H2,1-3H3
InChIKeyPPDFDSUQCMHLLB-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone with MolForge

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Related Compounds

trans-(1R,3R)-3-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124513759
[3-(1-aminoethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 115969513
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119623679
(4-tert-butylpiperidin-1-yl)-(1-methylazetidin-3-yl)methanone
CID 171417283
(4-tert-butylazepan-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119787780
(3,5-dimethylpiperazin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119564483
[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97023778
[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 71881171
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 124504890
(3-aminocyclopentyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 66009012
2,2-dimethyl-1-[4-(trifluoromethyl)azepan-1-yl]propan-1-one
CID 126750313
[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 114801187

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (CID 102557378) is (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is CC(C)(C)C1CCCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is PPDFDSUQCMHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO/c1-17(2,3)14-8-5-10-22(11-9-14)16(23)13-6-4-7-15(12-13)18(19,20)21/h13-15H,4-12H2,1-3H3.
What are the key properties of (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 333.44 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 102557378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).