2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine

C14H12Cl2F2N2 — CID 62533657

IUPAC2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2F2N2/c1-7(9-3-2-8(15)6-10(9)16)20-14-12(19)5-4-11(17)13(14)18/h2-7,20H,19H2,1H3
InChIKeyPGYDBEHMELZJQC-UHFFFAOYSA-N
MW317.17 g/mol
LogP5.03
Rot. Bonds3

About 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine

2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine (PubChem CID 62533657) has the molecular formula C14H12Cl2F2N2 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine
PubChem CID62533657
Molecular FormulaC14H12Cl2F2N2
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2F2N2/c1-7(9-3-2-8(15)6-10(9)16)20-14-12(19)5-4-11(17)13(14)18/h2-7,20H,19H2,1H3
InChIKeyPGYDBEHMELZJQC-UHFFFAOYSA-N
XLogP5.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.17
LogP ≤ 55.03
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

2,4,6-trichloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 43773688
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554408
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
N-[1-(2,4-dichlorophenyl)ethyl]-4-propan-2-ylaniline
CID 43102770
3-fluoro-4-[1-(2,4,6-trichloroanilino)ethyl]phenol
CID 107714699
5-[1-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzamide
CID 43705401
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
4-N-[1-(2,4-dichlorophenyl)ethyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80932264
N-[1-(2,4-dichlorophenyl)ethyl]-3,5-difluoropyridin-2-amine
CID 112675534
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
N-[1-(2,4-dichlorophenyl)ethyl]pyrimidin-2-amine
CID 43080819
2-N-(1-cyclopropylethyl)-3,4-difluorobenzene-1,2-diamine
CID 62532486

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine (CID 62533657) is 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine is CC(Nc1c(N)ccc(F)c1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The InChIKey is PGYDBEHMELZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F2N2/c1-7(9-3-2-8(15)6-10(9)16)20-14-12(19)5-4-11(17)13(14)18/h2-7,20H,19H2,1H3.
What are the key properties of 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine?
2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine has a molecular weight of 317.17 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62533657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).