N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

C14H13Br2ClFNS — CID 107998849

IUPACN-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(12-7-9(15)14(16)20-12)8-3-4-10(17)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyXRMMMFBRDVPYAL-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.15
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine

N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 107998849) has the molecular formula C14H13Br2ClFNS and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
PubChem CID107998849
Molecular FormulaC14H13Br2ClFNS
Molecular Weight441.59 g/mol
Exact Mass438.88
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(12-7-9(15)14(16)20-12)8-3-4-10(17)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyXRMMMFBRDVPYAL-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 107998958
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 107998653
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 107992020
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine (CID 107998849) is N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is XRMMMFBRDVPYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(12-7-9(15)14(16)20-12)8-3-4-10(17)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine?
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 441.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107998849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).