3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline

C13H12ClFN2 — CID 116936598

IUPAC3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline
SMILESNc1cccc(C(N)c2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H12ClFN2/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(16)6-8/h1-7,13H,16-17H2
InChIKeyABFFYNPSMRPHLY-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.11
Rot. Bonds2

About 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline

3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline (PubChem CID 116936598) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline
PubChem CID116936598
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline
SMILESNc1cccc(C(N)c2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H12ClFN2/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(16)6-8/h1-7,13H,16-17H2
InChIKeyABFFYNPSMRPHLY-UHFFFAOYSA-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

3-[amino-(5-chloro-2-fluorophenyl)methyl]-N-methylaniline
CID 116936695
(3-chlorophenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 62789986
3-[amino-(2,4-difluorophenyl)methyl]aniline
CID 116936583
(5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 79746385
(5-chloro-2-fluorophenyl)-(2,5-dichlorophenyl)methanamine
CID 43344675
(5-chloro-2-fluorophenyl)-pyridin-3-ylmethanamine
CID 114885982
(5-chloro-2-fluorophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43625242
(3-chlorophenyl)-(2,4-difluorophenyl)methanamine
CID 43197760
(2-chloro-4-fluoro-5-methylphenyl)-(3-chlorophenyl)methanamine
CID 81045120
2-[(S)-amino-(2-fluorophenyl)methyl]-4-chloroaniline
CID 147690972
(5-chloro-2-iodophenyl)-(3-chlorophenyl)methanamine
CID 114030061
5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
CID 67060857

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline (CID 116936598) is 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline is Nc1cccc(C(N)c2cc(Cl)ccc2F)c1.
What is the InChIKey of 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline?
The InChIKey is ABFFYNPSMRPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c14-9-4-5-12(15)11(7-9)13(17)8-2-1-3-10(16)6-8/h1-7,13H,16-17H2.
What are the key properties of 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline?
3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline 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 3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 116936598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).