1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine

C13H18ClFN2 — CID 81144895

IUPAC1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
SMILESCCN(C1CC1)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-2-17(10-4-5-10)13(8-16)9-3-6-12(15)11(14)7-9/h3,6-7,10,13H,2,4-5,8,16H2,1H3
InChIKeyIRKFDCKAGFCTEK-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.96
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine (PubChem CID 81144895) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
PubChem CID81144895
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
SMILESCCN(C1CC1)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2/c1-2-17(10-4-5-10)13(8-16)9-3-6-12(15)11(14)7-9/h3,6-7,10,13H,2,4-5,8,16H2,1H3
InChIKeyIRKFDCKAGFCTEK-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-cyclopentyl-N-ethylethane-1,2-diamine
CID 81144764
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-(3-bromo-4-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 43180412
N-cyclopropyl-1-[4-(difluoromethyl)phenyl]-N-ethylethane-1,2-diamine
CID 113328405
N-cyclopropyl-1-(3,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 43270167
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
N-cyclopropyl-N-ethyl-1-(2-fluoro-5-methylphenyl)ethane-1,2-diamine
CID 114053998
1-(3-chloro-5-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 114453222
N-cyclohexyl-1-(3,5-dichlorophenyl)-N-ethylethane-1,2-diamine
CID 60790302
N-butyl-N-cyclopropyl-1-(3,4-dichlorophenyl)ethane-1,2-diamine
CID 61440583
N-cyclopropyl-N-ethyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43264029
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 106817441

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine (CID 81144895) is 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine is CCN(C1CC1)C(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine?
The InChIKey is IRKFDCKAGFCTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-17(10-4-5-10)13(8-16)9-3-6-12(15)11(14)7-9/h3,6-7,10,13H,2,4-5,8,16H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine has a molecular weight of 256.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine is sourced from PubChem (CID 81144895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).