N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C16H16BrClFNO — CID 66159340

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cc(Cl)ccc2Br)cc1F
InChIInChI=1S/C16H16BrClFNO/c1-10(11-3-6-16(21-2)15(19)8-11)20-9-12-7-13(18)4-5-14(12)17/h3-8,10,20H,9H2,1-2H3
InChIKeyHYJWVLVQDKMKSD-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.10
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 66159340) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID66159340
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCc2cc(Cl)ccc2Br)cc1F
InChIInChI=1S/C16H16BrClFNO/c1-10(11-3-6-16(21-2)15(19)8-11)20-9-12-7-13(18)4-5-14(12)17/h3-8,10,20H,9H2,1-2H3
InChIKeyHYJWVLVQDKMKSD-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225807
N-[(4-chloro-2-methylphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 104853881
(1S)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81355189
(1R)-N-[(5-chloro-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81368416
1-(3-fluoro-4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47010201
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
4-[1-[(2-bromo-5-fluorophenyl)methylamino]ethyl]-2-methoxyphenol
CID 61016537
1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
2-bromo-4-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]phenol
CID 60669278
N-[(5-bromofuran-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225812
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891
N-[(5-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762172

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 66159340) is N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCc2cc(Cl)ccc2Br)cc1F.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is HYJWVLVQDKMKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-10(11-3-6-16(21-2)15(19)8-11)20-9-12-7-13(18)4-5-14(12)17/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 372.67 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 66159340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).