tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid

C20H29F3N2O2 — CID 146472147

IUPACtert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
SMILESCN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H29F3N2O2/c1-19(2,3)25(18(26)27)16-10-9-14(12-17(16)24(4)5)13-7-6-8-15(11-13)20(21,22)23/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,26,27)/t14-,16+,17+/m1/s1
InChIKeyHRZCGBJOZXHDLT-PVAVHDDUSA-N
MW386.46 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid

tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid (PubChem CID 146472147) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
PubChem CID146472147
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Nametert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
SMILESCN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H29F3N2O2/c1-19(2,3)25(18(26)27)16-10-9-14(12-17(16)24(4)5)13-7-6-8-15(11-13)20(21,22)23/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,26,27)/t14-,16+,17+/m1/s1
InChIKeyHRZCGBJOZXHDLT-PVAVHDDUSA-N
XLogP5.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4R)-1-N,1-N,2-N-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 134459131
N-[(5S)-2-amino-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444020
(1S,2S,4S)-2-[methyl(propyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 159954904
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
[(1S,2S,4S)-2-[[2-(dimethylamino)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid
CID 139433640
cis-(1R,3S)-N-ethyl-N-methyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367450
N,N-diethyl-3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367568
3-[[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylic acid
CID 175073205
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
(1S,2S,5S)-N,N-dimethyl-2-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 153367551
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
2-N,2-N,1-trimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 172692197

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid (CID 146472147) is tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid is CN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
The InChIKey is HRZCGBJOZXHDLT-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-19(2,3)25(18(26)27)16-10-9-14(12-17(16)24(4)5)13-7-6-8-15(11-13)20(21,22)23/h6-8,11,14,16-17H,9-10,12H2,1-5H3,(H,26,27)/t14-,16+,17+/m1/s1.
What are the key properties of tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid?
tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid has a molecular weight of 386.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S,4R)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 146472147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).