N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine

C14H14ClF2NOS — CID 80528916

IUPACN-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESCCNC(c1cccc(OC(F)F)c1)c1sccc1Cl
InChIInChI=1S/C14H14ClF2NOS/c1-2-18-12(13-11(15)6-7-20-13)9-4-3-5-10(8-9)19-14(16)17/h3-8,12,14,18H,2H2,1H3
InChIKeyKTEUPVHDJMRRDZ-UHFFFAOYSA-N
MW317.79 g/mol
LogP4.70
Rot. Bonds6

About N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine (PubChem CID 80528916) has the molecular formula C14H14ClF2NOS and a molecular weight of 317.79 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
PubChem CID80528916
Molecular FormulaC14H14ClF2NOS
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC NameN-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
SMILESCCNC(c1cccc(OC(F)F)c1)c1sccc1Cl
InChIInChI=1S/C14H14ClF2NOS/c1-2-18-12(13-11(15)6-7-20-13)9-4-3-5-10(8-9)19-14(16)17/h3-8,12,14,18H,2H2,1H3
InChIKeyKTEUPVHDJMRRDZ-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 115854136
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
N-[[3-(difluoromethoxy)phenyl]-thiophen-2-ylmethyl]ethanamine
CID 43490532
N-[(3-chlorothiophen-2-yl)-(3-propylphenyl)methyl]ethanamine
CID 105050526
N-[(3-chlorothiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 80528896
N-[(3-chlorothiophen-2-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 80529029
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103406913
N-[(3-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 80529223
N-[(3-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 55007060
N-[(3-ethoxyphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 79989146
N-[(3-chlorothiophen-2-yl)-(4-propoxyphenyl)methyl]ethanamine
CID 115853483
N-[(3-chlorothiophen-2-yl)-(2-methyl-4-pyridinyl)methyl]ethanamine
CID 107361874

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine (CID 80528916) is N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine is CCNC(c1cccc(OC(F)F)c1)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine?
The InChIKey is KTEUPVHDJMRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NOS/c1-2-18-12(13-11(15)6-7-20-13)9-4-3-5-10(8-9)19-14(16)17/h3-8,12,14,18H,2H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine has a molecular weight of 317.79 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 80528916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).