[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

C12H12F6N2O2 — CID 87601818

IUPAC[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2O2/c1-5(20-10(21)22)9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,20H,19H2,1H3,(H,21,22)/t5-,9+/m0/s1
InChIKeyNNINPBXVOYSWOZ-SSDLBLMSSA-N
MW330.23 g/mol
LogP3.38
Rot. Bonds3

About [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 87601818) has the molecular formula C12H12F6N2O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
PubChem CID87601818
Molecular FormulaC12H12F6N2O2
Molecular Weight330.23 g/mol
Exact Mass330.08
IUPAC Name[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2O2/c1-5(20-10(21)22)9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,20H,19H2,1H3,(H,21,22)/t5-,9+/m0/s1
InChIKeyNNINPBXVOYSWOZ-SSDLBLMSSA-N
XLogP3.38
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174207086
(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 20599034
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (CID 87601818) is [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
The InChIKey is NNINPBXVOYSWOZ-SSDLBLMSSA-N. The full InChI is InChI=1S/C12H12F6N2O2/c1-5(20-10(21)22)9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9,20H,19H2,1H3,(H,21,22)/t5-,9+/m0/s1.
What are the key properties of [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?
[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 330.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87601818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).