4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine

C20H23BrClFN2 — CID 23850979

IUPAC4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N(Cc2cccc(Br)c2)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H23BrClFN2/c21-15-4-1-3-14(11-15)12-25(17-9-7-16(24)8-10-17)13-18-19(22)5-2-6-20(18)23/h1-6,11,16-17H,7-10,12-13,24H2
InChIKeyJZTYHBRTCQNTJN-UHFFFAOYSA-N
MW425.77 g/mol
LogP5.51
Rot. Bonds5

About 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine

4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23850979) has the molecular formula C20H23BrClFN2 and a molecular weight of 425.77 g/mol. Its IUPAC name is 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23850979
Molecular FormulaC20H23BrClFN2
Molecular Weight425.77 g/mol
Exact Mass424.07
IUPAC Name4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N(Cc2cccc(Br)c2)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H23BrClFN2/c21-15-4-1-3-14(11-15)12-25(17-9-7-16(24)8-10-17)13-18-19(22)5-2-6-20(18)23/h1-6,11,16-17H,7-10,12-13,24H2
InChIKeyJZTYHBRTCQNTJN-UHFFFAOYSA-N
XLogP5.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166629153
N'-[(5-bromo-2-chlorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102225
N'-[1-(5-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
CID 170695977
(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine
CID 170433792
N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 170695982
(R)-N-(3-bromobenzyl)-1-(4-chlorophenyl)ethan-1-amine
CID 28645148
1-[(3-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 3732223
1-[(3-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015
2-(3-Bromophenyl)-1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1,3-diazinane
CID 20857120
1-[(4-Bromophenyl)methyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22194441
1-[(3-Bromophenyl)methyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22194534
1-[(3-Bromophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195520

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine (CID 23850979) is 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine is NC1CCC(N(Cc2cccc(Br)c2)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is JZTYHBRTCQNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClFN2/c21-15-4-1-3-14(11-15)12-25(17-9-7-16(24)8-10-17)13-18-19(22)5-2-6-20(18)23/h1-6,11,16-17H,7-10,12-13,24H2.
What are the key properties of 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine?
4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 425.77 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23850979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).