2-[(1S)-1-aminopropyl]-3-fluoroaniline

C9H13FN2 — CID 55295307

IUPAC2-[(1S)-1-aminopropyl]-3-fluoroaniline
SMILESCC[C@H](N)c1c(N)cccc1F
InChIInChI=1S/C9H13FN2/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7H,2,11-12H2,1H3/t7-/m0/s1
InChIKeyZNCDRZFKEFBTTM-ZETCQYMHSA-N
MW168.21 g/mol
LogP1.82
Rot. Bonds2

About 2-[(1S)-1-aminopropyl]-3-fluoroaniline

2-[(1S)-1-aminopropyl]-3-fluoroaniline (PubChem CID 55295307) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-3-fluoroaniline
PubChem CID55295307
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name2-[(1S)-1-aminopropyl]-3-fluoroaniline
SMILESCC[C@H](N)c1c(N)cccc1F
InChIInChI=1S/C9H13FN2/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7H,2,11-12H2,1H3/t7-/m0/s1
InChIKeyZNCDRZFKEFBTTM-ZETCQYMHSA-N
XLogP1.82
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-amino-6-fluorophenyl)ethane-1,2-diamine
CID 66516155
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-fluoroaniline
CID 130715208
2-(1-aminopropyl)-6-fluoroaniline
CID 55282936
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
1-(2,6-difluorophenyl)butan-1-amine;hydrochloride
CID 86262880
1-amino-1-(2-amino-6-fluorophenyl)propan-2-one
CID 55293837
1,3-difluoro-2-pentan-3-ylbenzene
CID 123525738
1-(2-fluorophenyl)propan-1-amine
CID 18439474
3-fluoro-2-[(1R)-1-(methylamino)ethyl]aniline
CID 130738450

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-3-fluoroaniline?
The IUPAC name of 2-[(1S)-1-aminopropyl]-3-fluoroaniline (CID 55295307) is 2-[(1S)-1-aminopropyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-3-fluoroaniline?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-3-fluoroaniline is CC[C@H](N)c1c(N)cccc1F.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-3-fluoroaniline?
The InChIKey is ZNCDRZFKEFBTTM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13FN2/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,7H,2,11-12H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-3-fluoroaniline?
2-[(1S)-1-aminopropyl]-3-fluoroaniline has a molecular weight of 168.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-3-fluoroaniline is sourced from PubChem (CID 55295307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).