1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine

C17H20ClFN2 — CID 63465054

IUPAC1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
SMILESCCc1ccc(N(C)C(CN)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H20ClFN2/c1-3-12-4-7-14(8-5-12)21(2)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3
InChIKeyNEWOOIIQXKGLAG-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.18
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine

1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine (PubChem CID 63465054) has the molecular formula C17H20ClFN2 and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
PubChem CID63465054
Molecular FormulaC17H20ClFN2
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
SMILESCCc1ccc(N(C)C(CN)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H20ClFN2/c1-3-12-4-7-14(8-5-12)21(2)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3
InChIKeyNEWOOIIQXKGLAG-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 62002798
1-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 63465958
1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658587
N-(4-ethylphenyl)-1-(4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 62001612
1-(4-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 63955133
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
1-(4-fluoro-3-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 62121476
1-(4-chloro-2-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114843084
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
1-(3-chloro-4-fluorophenyl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 81148330
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine (CID 63465054) is 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine is CCc1ccc(N(C)C(CN)c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is NEWOOIIQXKGLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2/c1-3-12-4-7-14(8-5-12)21(2)17(11-20)13-6-9-15(18)16(19)10-13/h4-10,17H,3,11,20H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine?
1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 306.81 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 63465054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).