N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline

C12H9ClF3NOS — CID 79419517

IUPACN-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cc(Cl)cs2)cc1
InChIInChI=1S/C12H9ClF3NOS/c13-8-5-11(19-7-8)6-17-9-1-3-10(4-2-9)18-12(14,15)16/h1-5,7,17H,6H2
InChIKeyLKXKOFVYVLVSIH-UHFFFAOYSA-N
MW307.72 g/mol
LogP4.91
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 79419517) has the molecular formula C12H9ClF3NOS and a molecular weight of 307.72 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID79419517
Molecular FormulaC12H9ClF3NOS
Molecular Weight307.72 g/mol
Exact Mass307.00
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2cc(Cl)cs2)cc1
InChIInChI=1S/C12H9ClF3NOS/c13-8-5-11(19-7-8)6-17-9-1-3-10(4-2-9)18-12(14,15)16/h1-5,7,17H,6H2
InChIKeyLKXKOFVYVLVSIH-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535
N-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79419634
4-[(4-chlorothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79420418
N-[(4-chlorothiophen-2-yl)methyl]-3-ethoxyaniline
CID 79420606
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(4-chlorothiophen-2-yl)methyl]-2,6-difluoroaniline
CID 79420302

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 79419517) is N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2cc(Cl)cs2)cc1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is LKXKOFVYVLVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NOS/c13-8-5-11(19-7-8)6-17-9-1-3-10(4-2-9)18-12(14,15)16/h1-5,7,17H,6H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 307.72 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 79419517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).