[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid

C10H11F3N2O2 — CID 174207086

IUPAC[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESC[C@@H](N)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2/c1-5(14)6-2-7(10(11,12)13)4-8(3-6)15-9(16)17/h2-5,15H,14H2,1H3,(H,16,17)/t5-/m1/s1
InChIKeyDCKIDWUPPVYLFA-RXMQYKEDSA-N
MW248.20 g/mol
LogP2.82
Rot. Bonds2

About [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid

[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 174207086) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
PubChem CID174207086
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
SMILESC[C@@H](N)c1cc(NC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O2/c1-5(14)6-2-7(10(11,12)13)4-8(3-6)15-9(16)17/h2-5,15H,14H2,1H3,(H,16,17)/t5-/m1/s1
InChIKeyDCKIDWUPPVYLFA-RXMQYKEDSA-N
XLogP2.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate
CID 170910729
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
CID 10137477
[2-[(1R)-1-aminoethyl]-3-benzyl-5-(trifluoromethyl)phenyl]carbamic acid
CID 175792021
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid (CID 174207086) is [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid is C[C@@H](N)c1cc(NC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is DCKIDWUPPVYLFA-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-5(14)6-2-7(10(11,12)13)4-8(3-6)15-9(16)17/h2-5,15H,14H2,1H3,(H,16,17)/t5-/m1/s1.
What are the key properties of [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid?
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 248.20 g/mol, XLogP of 2.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 174207086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).