(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine

C8H12FN3 — CID 55275012

IUPAC(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)cc1F
InChIInChI=1S/C8H12FN3/c9-7-3-5(11)1-2-6(7)8(12)4-10/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyJCJLOXADZIAKIJ-MRVPVSSYSA-N
MW169.20 g/mol
LogP0.37
Rot. Bonds2

About (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine

(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine (PubChem CID 55275012) has the molecular formula C8H12FN3 and a molecular weight of 169.20 g/mol. Its IUPAC name is (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
PubChem CID55275012
Molecular FormulaC8H12FN3
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)cc1F
InChIInChI=1S/C8H12FN3/c9-7-3-5(11)1-2-6(7)8(12)4-10/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyJCJLOXADZIAKIJ-MRVPVSSYSA-N
XLogP0.37
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
(1R)-1-(2-fluoro-4-iodophenyl)ethane-1,2-diamine
CID 130737703
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
1-(4-amino-2,6-difluorophenyl)ethane-1,2-diamine
CID 77130849
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
(1S)-1-(2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 66516599
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
2-amino-2-(4-amino-2-fluorophenyl)acetic acid
CID 77128000
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
CID 55270734
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
4-[(1R)-1-aminopropyl]-3-bromoaniline
CID 131173181

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine (CID 55275012) is (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1ccc(N)cc1F.
What is the InChIKey of (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine?
The InChIKey is JCJLOXADZIAKIJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12FN3/c9-7-3-5(11)1-2-6(7)8(12)4-10/h1-3,8H,4,10-12H2/t8-/m1/s1.
What are the key properties of (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine?
(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine has a molecular weight of 169.20 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 55275012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).