4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine

C15H22ClFN2 — CID 102617001

IUPAC4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1cc(F)ccc1Cl)C1CCC(N)CC1
InChIInChI=1S/C15H22ClFN2/c1-2-19(14-6-4-13(18)5-7-14)10-11-9-12(17)3-8-15(11)16/h3,8-9,13-14H,2,4-7,10,18H2,1H3
InChIKeyFXXVENBJLZQKPZ-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.57
Rot. Bonds4

About 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine

4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 102617001) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
PubChem CID102617001
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(Cc1cc(F)ccc1Cl)C1CCC(N)CC1
InChIInChI=1S/C15H22ClFN2/c1-2-19(14-6-4-13(18)5-7-14)10-11-9-12(17)3-8-15(11)16/h3,8-9,13-14H,2,4-7,10,18H2,1H3
InChIKeyFXXVENBJLZQKPZ-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-ethyl-4-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 79115454
4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
CID 102616422
4-chloro-3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43540735
4-N-[(3,4-difluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79116008
4-[[(4-aminocyclohexyl)-ethylamino]methyl]-2-chlorophenol
CID 79115137
2-[[(4-aminocyclohexyl)-ethylamino]methyl]-4-chloro-6-methoxyphenol
CID 104666546
4-N-[(2-bromophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79115581
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
2-[[(4-aminocyclohexyl)-ethylamino]methyl]-6-methoxyphenol
CID 79115913
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63300164
4-N-[(2-chloro-4-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79115783

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine (CID 102617001) is 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine is CCN(Cc1cc(F)ccc1Cl)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is FXXVENBJLZQKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-2-19(14-6-4-13(18)5-7-14)10-11-9-12(17)3-8-15(11)16/h3,8-9,13-14H,2,4-7,10,18H2,1H3.
What are the key properties of 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 284.81 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chloro-5-fluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 102617001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).