3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline

C13H13ClF5N — CID 171482126

IUPAC3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
SMILESFc1ccc(NCC2CCC(C(F)(F)F)C2)c(F)c1Cl
InChIInChI=1S/C13H13ClF5N/c14-11-9(15)3-4-10(12(11)16)20-6-7-1-2-8(5-7)13(17,18)19/h3-4,7-8,20H,1-2,5-6H2
InChIKeyAHPDLJDECGNKCZ-UHFFFAOYSA-N
MW313.70 g/mol
LogP5.01
Rot. Bonds3

About 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline

3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline (PubChem CID 171482126) has the molecular formula C13H13ClF5N and a molecular weight of 313.70 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
PubChem CID171482126
Molecular FormulaC13H13ClF5N
Molecular Weight313.70 g/mol
Exact Mass313.07
IUPAC Name3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline
SMILESFc1ccc(NCC2CCC(C(F)(F)F)C2)c(F)c1Cl
InChIInChI=1S/C13H13ClF5N/c14-11-9(15)3-4-10(12(11)16)20-6-7-1-2-8(5-7)13(17,18)19/h3-4,7-8,20H,1-2,5-6H2
InChIKeyAHPDLJDECGNKCZ-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline?
The IUPAC name of 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline (CID 171482126) is 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline?
The canonical SMILES for 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline is Fc1ccc(NCC2CCC(C(F)(F)F)C2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline?
The InChIKey is AHPDLJDECGNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF5N/c14-11-9(15)3-4-10(12(11)16)20-6-7-1-2-8(5-7)13(17,18)19/h3-4,7-8,20H,1-2,5-6H2.
What are the key properties of 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline?
3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline has a molecular weight of 313.70 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-N-[[3-(trifluoromethyl)cyclopentyl]methyl]aniline is sourced from PubChem (CID 171482126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).