N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine

C15H16ClF2NOS — CID 43496958

IUPACN-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C15H16ClF2NOS/c1-2-9-19-14(12-7-8-13(16)21-12)10-3-5-11(6-4-10)20-15(17)18/h3-8,14-15,19H,2,9H2,1H3
InChIKeyLYYRCXNJKSLUIP-UHFFFAOYSA-N
MW331.82 g/mol
LogP5.09
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine

N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 43496958) has the molecular formula C15H16ClF2NOS and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID43496958
Molecular FormulaC15H16ClF2NOS
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC(F)F)cc1)c1ccc(Cl)s1
InChIInChI=1S/C15H16ClF2NOS/c1-2-9-19-14(12-7-8-13(16)21-12)10-3-5-11(6-4-10)20-15(17)18/h3-8,14-15,19H,2,9H2,1H3
InChIKeyLYYRCXNJKSLUIP-UHFFFAOYSA-N
XLogP5.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine (CID 43496958) is N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is CCCNC(c1ccc(OC(F)F)cc1)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is LYYRCXNJKSLUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NOS/c1-2-9-19-14(12-7-8-13(16)21-12)10-3-5-11(6-4-10)20-15(17)18/h3-8,14-15,19H,2,9H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine?
N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 331.82 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-[4-(difluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43496958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).