[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C14H19F3N2O2 — CID 69024985

IUPAC[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)11(19-12(20)21)10(18)8-6-4-5-7-9(8)14(15,16)17/h4-7,10-11,19H,18H2,1-3H3,(H,20,21)
InChIKeyYSBKZMJYMJFSFA-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.39
Rot. Bonds3

About [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 69024985) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID69024985
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(N)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)11(19-12(20)21)10(18)8-6-4-5-7-9(8)14(15,16)17/h4-7,10-11,19H,18H2,1-3H3,(H,20,21)
InChIKeyYSBKZMJYMJFSFA-UHFFFAOYSA-N
XLogP3.39
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69021650
(1R,2S)-1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171160420
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
2-methoxy-2-phenyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 116772777
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]acetamide
CID 16771420
2-amino-2-phenyl-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62717974
2-phenyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 115853891
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
[benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 68646210
(2R,3S)-2-amino-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10243770

Frequently Asked Questions

What is the IUPAC name of [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 69024985) is [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(N)c1ccccc1C(F)(F)F.
What is the InChIKey of [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is YSBKZMJYMJFSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)11(19-12(20)21)10(18)8-6-4-5-7-9(8)14(15,16)17/h4-7,10-11,19H,18H2,1-3H3,(H,20,21).
What are the key properties of [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
[1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 304.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69024985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).