4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine

C14H18BrF3N2O — CID 68978899

IUPAC4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2O/c15-10-2-1-9(13(7-10)21-14(16,17)18)8-20-12-5-3-11(19)4-6-12/h1-2,7,11-12,20H,3-6,8,19H2
InChIKeyXYORZRAIEAEDTH-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.71
Rot. Bonds4

About 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine

4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine (PubChem CID 68978899) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine
PubChem CID68978899
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2O/c15-10-2-1-9(13(7-10)21-14(16,17)18)8-20-12-5-3-11(19)4-6-12/h1-2,7,11-12,20H,3-6,8,19H2
InChIKeyXYORZRAIEAEDTH-UHFFFAOYSA-N
XLogP3.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
CID 141176281
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
4-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313669
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888
N-[[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 114674394
N-[[4-(5-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 107285110
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine (CID 68978899) is 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine is NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine?
The InChIKey is XYORZRAIEAEDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c15-10-2-1-9(13(7-10)21-14(16,17)18)8-20-12-5-3-11(19)4-6-12/h1-2,7,11-12,20H,3-6,8,19H2.
What are the key properties of 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine?
4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine has a molecular weight of 367.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 68978899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).