1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine

C17H26ClFN2 — CID 114453323

IUPAC1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
SMILESCCC1CCC(N(C)C(CN)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C17H26ClFN2/c1-3-12-4-6-16(7-5-12)21(2)17(11-20)13-8-14(18)10-15(19)9-13/h8-10,12,16-17H,3-7,11,20H2,1-2H3
InChIKeyURRGIXVTUAXEBA-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.38
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine (PubChem CID 114453323) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
PubChem CID114453323
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
SMILESCCC1CCC(N(C)C(CN)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C17H26ClFN2/c1-3-12-4-6-16(7-5-12)21(2)17(11-20)13-8-14(18)10-15(19)9-13/h8-10,12,16-17H,3-7,11,20H2,1-2H3
InChIKeyURRGIXVTUAXEBA-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 114453222
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
CID 114453317
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
1-(2-chloro-6-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
CID 63470631
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 82734256
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-chloro-5-fluorophenyl)methanol
CID 114455039
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine
CID 54948045
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylcyclohexyl)ethane-1,2-diamine
CID 106528596
1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
1-(4-fluorophenyl)-N-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 61438895

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine (CID 114453323) is 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine is CCC1CCC(N(C)C(CN)c2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine?
The InChIKey is URRGIXVTUAXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-3-12-4-6-16(7-5-12)21(2)17(11-20)13-8-14(18)10-15(19)9-13/h8-10,12,16-17H,3-7,11,20H2,1-2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine has a molecular weight of 312.86 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 114453323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).