2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline

C13H12ClFN2 — CID 147690972

IUPAC2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)c1ccccc1F
InChIInChI=1S/C13H12ClFN2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,13H,16-17H2/t13-/m1/s1
InChIKeyGQYVYOJMLFOQAE-CYBMUJFWSA-N
MW250.70 g/mol
LogP3.11
Rot. Bonds2

About 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline

2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline (PubChem CID 147690972) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline
PubChem CID147690972
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1[C@H](N)c1ccccc1F
InChIInChI=1S/C13H12ClFN2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,13H,16-17H2/t13-/m1/s1
InChIKeyGQYVYOJMLFOQAE-CYBMUJFWSA-N
XLogP3.11
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.11
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

(5-chloro-2-fluorophenyl)-(2,5-dichlorophenyl)methanamine
CID 43344675
3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline
CID 116936598
2-[(S)-amino(thiophen-2-yl)methyl]-4-chloroaniline
CID 171214226
(4-bromo-2-chlorophenyl)-(2-fluorophenyl)methanamine
CID 115827987
4-chloro-2-N-[1-(2-fluorophenyl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468939
4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenol
CID 21400433
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(4-bromonaphthalen-1-yl)-(5-chloro-2-fluorophenyl)methanamine
CID 79589880
(5-chloro-2-methoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024912
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
(3-bromo-2-chlorophenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 105022461

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline?
The IUPAC name of 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline (CID 147690972) is 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline.
What is the SMILES notation for 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline?
The canonical SMILES for 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline is Nc1ccc(Cl)cc1[C@H](N)c1ccccc1F.
What is the InChIKey of 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline?
The InChIKey is GQYVYOJMLFOQAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12ClFN2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,13H,16-17H2/t13-/m1/s1.
What are the key properties of 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline?
2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline has a molecular weight of 250.70 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline is sourced from PubChem (CID 147690972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).