(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine

C16H22BrClFNO — CID 106763038

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
SMILESCOC1(C(N)c2ccc(Br)c(Cl)c2F)CCC(C)(C)CC1
InChIInChI=1S/C16H22BrClFNO/c1-15(2)6-8-16(21-3,9-7-15)14(20)10-4-5-11(17)12(18)13(10)19/h4-5,14H,6-9,20H2,1-3H3
InChIKeyWLZPYDCHRHGCJO-UHFFFAOYSA-N
MW378.71 g/mol
LogP5.23
Rot. Bonds3

About (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine

(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine (PubChem CID 106763038) has the molecular formula C16H22BrClFNO and a molecular weight of 378.71 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
PubChem CID106763038
Molecular FormulaC16H22BrClFNO
Molecular Weight378.71 g/mol
Exact Mass377.06
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
SMILESCOC1(C(N)c2ccc(Br)c(Cl)c2F)CCC(C)(C)CC1
InChIInChI=1S/C16H22BrClFNO/c1-15(2)6-8-16(21-3,9-7-15)14(20)10-4-5-11(17)12(18)13(10)19/h4-5,14H,6-9,20H2,1-3H3
InChIKeyWLZPYDCHRHGCJO-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.71
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 106763019
(2-chlorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
CID 116769102
[(4-bromo-3-chloro-2-fluorophenyl)-(4-methoxyoxan-4-yl)methyl]hydrazine
CID 106765410
(3-bromo-2-fluorophenyl)-(1-methoxycyclobutyl)methanamine
CID 106646099
(2,4-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine
CID 116769039
(4-bromo-3-chloro-2-fluorophenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107191802
(4-bromo-3-chloro-2-fluorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanamine
CID 106762721
(2,3-difluoro-4-methylphenyl)-(1-methoxy-4-methylcyclohexyl)methanamine
CID 107513888
1-(4-bromo-3-chloro-2-fluorophenyl)-4-methoxypentan-1-amine
CID 106764719
[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(1-methoxycyclobutyl)ethyl]hydrazine
CID 106765549
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-amine
CID 106762503
(4-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanol
CID 116755605

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine (CID 106763038) is (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine is COC1(C(N)c2ccc(Br)c(Cl)c2F)CCC(C)(C)CC1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
The InChIKey is WLZPYDCHRHGCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClFNO/c1-15(2)6-8-16(21-3,9-7-15)14(20)10-4-5-11(17)12(18)13(10)19/h4-5,14H,6-9,20H2,1-3H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine?
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine has a molecular weight of 378.71 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanamine is sourced from PubChem (CID 106763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).