2-[(1S)-1-aminobutyl]-4-fluoroaniline

C10H15FN2 — CID 130859699

IUPAC2-[(1S)-1-aminobutyl]-4-fluoroaniline
SMILESCCC[C@H](N)c1cc(F)ccc1N
InChIInChI=1S/C10H15FN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h4-6,9H,2-3,12-13H2,1H3/t9-/m0/s1
InChIKeyRHKDTMGYZGERJE-VIFPVBQESA-N
MW182.24 g/mol
LogP2.21
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-4-fluoroaniline

2-[(1S)-1-aminobutyl]-4-fluoroaniline (PubChem CID 130859699) has the molecular formula C10H15FN2 and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-4-fluoroaniline
PubChem CID130859699
Molecular FormulaC10H15FN2
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name2-[(1S)-1-aminobutyl]-4-fluoroaniline
SMILESCCC[C@H](N)c1cc(F)ccc1N
InChIInChI=1S/C10H15FN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h4-6,9H,2-3,12-13H2,1H3/t9-/m0/s1
InChIKeyRHKDTMGYZGERJE-VIFPVBQESA-N
XLogP2.21
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.21
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

2-[(1R)-1-aminopentyl]-4-fluoroaniline;dihydrochloride
CID 162344534
1-(2-ethyl-5-fluorophenyl)butan-1-amine
CID 55268868
1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 83988354
(1S)-1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 103694433
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-(1-aminobutyl)-4-ethylaniline
CID 83987997
(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021281
1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79016521
(1S)-1-(4-fluoro-2-methylphenyl)butan-1-amine;hydrochloride
CID 171221352
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171228674
(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021125
2-[(1S)-1-amino-2-cyclopropylethyl]-4-fluoroaniline
CID 130820768

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-4-fluoroaniline?
The IUPAC name of 2-[(1S)-1-aminobutyl]-4-fluoroaniline (CID 130859699) is 2-[(1S)-1-aminobutyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-4-fluoroaniline?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-4-fluoroaniline is CCC[C@H](N)c1cc(F)ccc1N.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-4-fluoroaniline?
The InChIKey is RHKDTMGYZGERJE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15FN2/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h4-6,9H,2-3,12-13H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-4-fluoroaniline?
2-[(1S)-1-aminobutyl]-4-fluoroaniline has a molecular weight of 182.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-4-fluoroaniline is sourced from PubChem (CID 130859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).