N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine

C16H15BrClF2N — CID 43805312

IUPACN-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClF2N/c1-2-7-21-16(10-3-6-14(19)15(20)8-10)12-5-4-11(17)9-13(12)18/h3-6,8-9,16,21H,2,7H2,1H3
InChIKeyMTYUWTLUOJHCPP-UHFFFAOYSA-N
MW374.66 g/mol
LogP5.47
Rot. Bonds5

About N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine

N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine (PubChem CID 43805312) has the molecular formula C16H15BrClF2N and a molecular weight of 374.66 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine
PubChem CID43805312
Molecular FormulaC16H15BrClF2N
Molecular Weight374.66 g/mol
Exact Mass373.00
IUPAC NameN-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClF2N/c1-2-7-21-16(10-3-6-14(19)15(20)8-10)12-5-4-11(17)9-13(12)18/h3-6,8-9,16,21H,2,7H2,1H3
InChIKeyMTYUWTLUOJHCPP-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

((4-Bromo-2-chlorophenyl)methyl)(methyl)amine
CID 22386925
(R)-1-(4-Bromo-2-chlorophenyl)ethan-1-amine hydrochloride
CID 155288058
2-(4-Bromo-2-chlorophenyl)pyrrolidine hydrochloride
CID 134690691
[(4-Bromo-2-chlorophenyl)methyl](methyl)amine hydrochloride
CID 155822696
N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43178076
N-[1-(2-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43082311
1-(2-Bromophenyl)-2-(2-chloro-6-fluorophenyl)ethan-1-amine
CID 54594869
1-(4-bromophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43085128
1-(4-bromophenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43178810
3-(2-chlorophenyl)-N-[1-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 53767380
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
CID 57025297
2-[(4-Bromo-2-chloro-6-fluorophenyl)methyl]pyrrolidine
CID 57146204

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine (CID 43805312) is N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(F)c1)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The InChIKey is MTYUWTLUOJHCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF2N/c1-2-7-21-16(10-3-6-14(19)15(20)8-10)12-5-4-11(17)9-13(12)18/h3-6,8-9,16,21H,2,7H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine has a molecular weight of 374.66 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43805312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).