N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C17H21F2NS — CID 107515366

IUPACN-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H21F2NS/c1-5-8-20-17(14-9-11(3)12(4)21-14)13-7-6-10(2)15(18)16(13)19/h6-7,9,17,20H,5,8H2,1-4H3
InChIKeyRTBDFLVYYCKQLX-UHFFFAOYSA-N
MW309.43 g/mol
LogP5.04
Rot. Bonds5

About N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 107515366) has the molecular formula C17H21F2NS and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID107515366
Molecular FormulaC17H21F2NS
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1ccc(C)c(F)c1F
InChIInChI=1S/C17H21F2NS/c1-5-8-20-17(14-9-11(3)12(4)21-14)13-7-6-10(2)15(18)16(13)19/h6-7,9,17,20H,5,8H2,1-4H3
InChIKeyRTBDFLVYYCKQLX-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(2,3-difluoro-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 107515364
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(4,5-dimethylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 65237138
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 102764221
N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
N-[(4,5-dimethylthiophen-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134486

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 107515366) is N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1ccc(C)c(F)c1F.
What is the InChIKey of N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is RTBDFLVYYCKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NS/c1-5-8-20-17(14-9-11(3)12(4)21-14)13-7-6-10(2)15(18)16(13)19/h6-7,9,17,20H,5,8H2,1-4H3.
What are the key properties of N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107515366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).