[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C14H21F6NO2 — CID 162811188

IUPAC[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6NO2/c1-4-12(13(15,16)17,14(18,19)20)21-11(22)23-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3,(H,21,22)/t8-,9+,10-/m0/s1
InChIKeyLDOLABSOIPYZJH-AEJSXWLSSA-N
MW349.32 g/mol
LogP4.81
Rot. Bonds3

About [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 162811188) has the molecular formula C14H21F6NO2 and a molecular weight of 349.32 g/mol. Its IUPAC name is [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID162811188
Molecular FormulaC14H21F6NO2
Molecular Weight349.32 g/mol
Exact Mass349.15
IUPAC Name[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F6NO2/c1-4-12(13(15,16)17,14(18,19)20)21-11(22)23-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3,(H,21,22)/t8-,9+,10-/m0/s1
InChIKeyLDOLABSOIPYZJH-AEJSXWLSSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693906
[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
CID 162809431
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 550201
cyclopropyl N-(2-methylbutan-2-yl)carbamate
CID 165444750
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 95239974
(3-ethoxycyclopentyl) N-tert-butylcarbamate
CID 162785975
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
CID 64746901
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 162811188) is [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is LDOLABSOIPYZJH-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H21F6NO2/c1-4-12(13(15,16)17,14(18,19)20)21-11(22)23-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3,(H,21,22)/t8-,9+,10-/m0/s1.
What are the key properties of [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 349.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 162811188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).