2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine

C13H11ClF2N2 — CID 62533701

IUPAC2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1cccc(Cl)c1
InChIInChI=1S/C13H11ClF2N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2
InChIKeyYMWKMFHDTVXHGM-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.81
Rot. Bonds3

About 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine

2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine (PubChem CID 62533701) has the molecular formula C13H11ClF2N2 and a molecular weight of 268.69 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
PubChem CID62533701
Molecular FormulaC13H11ClF2N2
Molecular Weight268.69 g/mol
Exact Mass268.06
IUPAC Name2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1cccc(Cl)c1
InChIInChI=1S/C13H11ClF2N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2
InChIKeyYMWKMFHDTVXHGM-UHFFFAOYSA-N
XLogP3.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.81
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

3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 55086262
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
2,6-dichloro-N-[(3-chlorophenyl)methyl]-4-fluoroaniline
CID 83077123
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
3,4-difluoro-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533324
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259169
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine (CID 62533701) is 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine is Nc1ccc(F)c(F)c1NCc1cccc(Cl)c1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The InChIKey is YMWKMFHDTVXHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2/c14-9-3-1-2-8(6-9)7-18-13-11(17)5-4-10(15)12(13)16/h1-6,18H,7,17H2.
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine has a molecular weight of 268.69 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).