N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline

C15H9ClF3NS — CID 63476646

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C15H9ClF3NS/c16-15-8-3-1-2-4-13(8)21-14(15)7-20-12-6-10(18)9(17)5-11(12)19/h1-6,20H,7H2
InChIKeyNOVROZFIDNEWKM-UHFFFAOYSA-N
MW327.76 g/mol
LogP5.58
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline (PubChem CID 63476646) has the molecular formula C15H9ClF3NS and a molecular weight of 327.76 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
PubChem CID63476646
Molecular FormulaC15H9ClF3NS
Molecular Weight327.76 g/mol
Exact Mass327.01
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2sc3ccccc3c2Cl)cc1F
InChIInChI=1S/C15H9ClF3NS/c16-15-8-3-1-2-4-13(8)21-14(15)7-20-12-6-10(18)9(17)5-11(12)19/h1-6,20H,7H2
InChIKeyNOVROZFIDNEWKM-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 60702678
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
CID 63433971
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
CID 63476356
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415368
2,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868097
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline (CID 63476646) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline is Fc1cc(F)c(NCc2sc3ccccc3c2Cl)cc1F.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The InChIKey is NOVROZFIDNEWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NS/c16-15-8-3-1-2-4-13(8)21-14(15)7-20-12-6-10(18)9(17)5-11(12)19/h1-6,20H,7H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline has a molecular weight of 327.76 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline is sourced from PubChem (CID 63476646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).