1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine

C11H16ClFN2 — CID 81146229

IUPAC1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NC(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H16ClFN2/c1-7(2)15-11(6-14)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyZFBVYBFKGNBHSC-UHFFFAOYSA-N
MW230.71 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine (PubChem CID 81146229) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
PubChem CID81146229
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NC(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H16ClFN2/c1-7(2)15-11(6-14)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3
InChIKeyZFBVYBFKGNBHSC-UHFFFAOYSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 62071197
1-(3-chloro-4-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81145659
1-(3,5-dichlorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 62070322
1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616189
1-(3-chloro-4-fluorophenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 81144777
1-(3,4-dimethylphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62070144
1-(3-chloro-4-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 63094690
1-(3-chloro-4-fluorophenyl)-N-(2-fluoro-5-methoxyphenyl)ethane-1,2-diamine
CID 81146598
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
1-(4-chloro-3-fluorophenyl)-N-methylethane-1,2-diamine
CID 62066014
1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine (CID 81146229) is 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine is CC(C)NC(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine?
The InChIKey is ZFBVYBFKGNBHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2/c1-7(2)15-11(6-14)8-3-4-10(13)9(12)5-8/h3-5,7,11,15H,6,14H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine has a molecular weight of 230.71 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 81146229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).