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

C16H16ClF3N2 — CID 174942627

IUPAC4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1cc(Cc2ccccc2Cl)ccc1NCCC(F)(F)F
InChIInChI=1S/C16H16ClF3N2/c17-13-4-2-1-3-12(13)9-11-5-6-15(14(21)10-11)22-8-7-16(18,19)20/h1-6,10,22H,7-9,21H2
InChIKeyWRKZSODCDSMMOR-UHFFFAOYSA-N
MW328.77 g/mol
LogP4.88
Rot. Bonds5

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

4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (PubChem CID 174942627) has the molecular formula C16H16ClF3N2 and a molecular weight of 328.77 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
PubChem CID174942627
Molecular FormulaC16H16ClF3N2
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1cc(Cc2ccccc2Cl)ccc1NCCC(F)(F)F
InChIInChI=1S/C16H16ClF3N2/c17-13-4-2-1-3-12(13)9-11-5-6-15(14(21)10-11)22-8-7-16(18,19)20/h1-6,10,22H,7-9,21H2
InChIKeyWRKZSODCDSMMOR-UHFFFAOYSA-N
XLogP4.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (CID 174942627) is 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is Nc1cc(Cc2ccccc2Cl)ccc1NCCC(F)(F)F.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The InChIKey is WRKZSODCDSMMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2/c17-13-4-2-1-3-12(13)9-11-5-6-15(14(21)10-11)22-8-7-16(18,19)20/h1-6,10,22H,7-9,21H2.
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine has a molecular weight of 328.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is sourced from PubChem (CID 174942627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).