N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

C14H12ClF3N2 — CID 65384888

IUPACN-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(Cl)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12ClF3N2/c15-9-1-3-10(4-2-9)20-13(7-19)8-5-11(16)14(18)12(17)6-8/h1-6,13,20H,7,19H2
InChIKeyJTXBHDCDLYIVFU-UHFFFAOYSA-N
MW300.71 g/mol
LogP3.87
Rot. Bonds4

About N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine

N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (PubChem CID 65384888) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
PubChem CID65384888
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC NameN-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(Cl)cc1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H12ClF3N2/c15-9-1-3-10(4-2-9)20-13(7-19)8-5-11(16)14(18)12(17)6-8/h1-6,13,20H,7,19H2
InChIKeyJTXBHDCDLYIVFU-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-5-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 107364470
1-(3-chloro-4-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81145659
1-(4-bromo-3-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81436862
N-(4-chlorophenyl)-1-pyridin-4-ylethane-1,2-diamine
CID 82131042
N-(3-chloro-4-fluorophenyl)-1-phenylethane-1,2-diamine
CID 82133663
1-(3,5-dichlorophenyl)-N-phenylethane-1,2-diamine
CID 65380315
1-(4-chloro-3-fluorophenyl)-N-phenylethane-1,2-diamine
CID 65380106
1-(4-bromo-2-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 65384893
1-(3,4-dichlorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 65376445
1-(4-bromo-3-fluorophenyl)-N-(4-bromophenyl)ethane-1,2-diamine
CID 81437083
N-(3-chloro-4-methylphenyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 104721816
N-(4-chlorophenyl)-1-(6-methyl-3-pyridinyl)ethane-1,2-diamine
CID 104822348

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine (CID 65384888) is N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is NCC(Nc1ccc(Cl)cc1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is JTXBHDCDLYIVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c15-9-1-3-10(4-2-9)20-13(7-19)8-5-11(16)14(18)12(17)6-8/h1-6,13,20H,7,19H2.
What are the key properties of N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine?
N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 300.71 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 65384888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).