N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine

C14H14BrF2NS — CID 79596511

IUPACN-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1)c1cscc1Br
InChIInChI=1S/C14H14BrF2NS/c1-2-5-18-14(10-7-19-8-11(10)15)9-3-4-12(16)13(17)6-9/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyBGROJKSMTPXELB-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.88
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine (PubChem CID 79596511) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
PubChem CID79596511
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(F)c1)c1cscc1Br
InChIInChI=1S/C14H14BrF2NS/c1-2-5-18-14(10-7-19-8-11(10)15)9-3-4-12(16)13(17)6-9/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyBGROJKSMTPXELB-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361
N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 105010828
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
CID 105010416
N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 105010546
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105010839
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine (CID 79596511) is N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(F)c1)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine?
The InChIKey is BGROJKSMTPXELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-2-5-18-14(10-7-19-8-11(10)15)9-3-4-12(16)13(17)6-9/h3-4,6-8,14,18H,2,5H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine has a molecular weight of 346.24 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 79596511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).