[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid

C9H11FN2O2 — CID 155438287

IUPAC[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid
SMILESCC(N)c1cc(NC(=O)O)ccc1F
InChIInChI=1S/C9H11FN2O2/c1-5(11)7-4-6(12-9(13)14)2-3-8(7)10/h2-5,12H,11H2,1H3,(H,13,14)
InChIKeyJQLWKFNDPKTEIA-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.94
Rot. Bonds2

About [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid

[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid (PubChem CID 155438287) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid
PubChem CID155438287
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid
SMILESCC(N)c1cc(NC(=O)O)ccc1F
InChIInChI=1S/C9H11FN2O2/c1-5(11)7-4-6(12-9(13)14)2-3-8(7)10/h2-5,12H,11H2,1H3,(H,13,14)
InChIKeyJQLWKFNDPKTEIA-UHFFFAOYSA-N
XLogP1.94
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(1R)-1-aminoethyl]-5-(difluoromethyl)-4-fluorophenyl]carbamic acid
CID 175778301
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)propanamide
CID 62813030
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
5-(2-aminopropanoylamino)-2-fluorobenzamide
CID 43706569
(2R)-N-(5-acetamido-2-fluorophenyl)-2-aminopropanamide;hydrochloride
CID 119279500
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
[3-(1-aminoethyl)-4-fluorophenyl]methanol
CID 55283216
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
(1S)-1-(2-fluoro-5-iodophenyl)ethanamine
CID 131032773
2-amino-N-(4-fluoro-3-methylphenyl)-2-phenylacetamide
CID 55118745

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid?
The IUPAC name of [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid (CID 155438287) is [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid is CC(N)c1cc(NC(=O)O)ccc1F.
What is the InChIKey of [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid?
The InChIKey is JQLWKFNDPKTEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-5(11)7-4-6(12-9(13)14)2-3-8(7)10/h2-5,12H,11H2,1H3,(H,13,14).
What are the key properties of [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid?
[3-(1-aminoethyl)-4-fluorophenyl]carbamic acid has a molecular weight of 198.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 155438287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).