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

C13H10ClF3N2 — CID 62533702

IUPAC2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClF3N2/c14-8-5-7(1-2-9(8)15)6-19-13-11(18)4-3-10(16)12(13)17/h1-5,19H,6,18H2
InChIKeyUEFQHYVMCUUHPI-UHFFFAOYSA-N
MW286.68 g/mol
LogP3.95
Rot. Bonds3

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

2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine (PubChem CID 62533702) has the molecular formula C13H10ClF3N2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
PubChem CID62533702
Molecular FormulaC13H10ClF3N2
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClF3N2/c14-8-5-7(1-2-9(8)15)6-19-13-11(18)4-3-10(16)12(13)17/h1-5,19H,6,18H2
InChIKeyUEFQHYVMCUUHPI-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 53.95
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-N-[(3-chlorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533701
3,4-difluoro-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 55086262
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
5-bromo-4-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3,4-diamine
CID 103518057
3,4-difluoro-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533324
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28546142
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 62533697
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine (CID 62533702) is 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine is Nc1ccc(F)c(F)c1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
The InChIKey is UEFQHYVMCUUHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2/c14-8-5-7(1-2-9(8)15)6-19-13-11(18)4-3-10(16)12(13)17/h1-5,19H,6,18H2.
What are the key properties of 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine?
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine has a molecular weight of 286.68 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62533702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).