3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline

C12H13ClF3N — CID 114223944

IUPAC3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCC2CCC(F)(F)C2)c1
InChIInChI=1S/C12H13ClF3N/c13-9-3-10(14)5-11(4-9)17-7-8-1-2-12(15,16)6-8/h3-5,8,17H,1-2,6-7H2
InChIKeyPWKTXSOZYIMWMJ-UHFFFAOYSA-N
MW263.69 g/mol
LogP4.33
Rot. Bonds3

About 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline

3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline (PubChem CID 114223944) has the molecular formula C12H13ClF3N and a molecular weight of 263.69 g/mol. Its IUPAC name is 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline
PubChem CID114223944
Molecular FormulaC12H13ClF3N
Molecular Weight263.69 g/mol
Exact Mass263.07
IUPAC Name3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCC2CCC(F)(F)C2)c1
InChIInChI=1S/C12H13ClF3N/c13-9-3-10(14)5-11(4-9)17-7-8-1-2-12(15,16)6-8/h3-5,8,17H,1-2,6-7H2
InChIKeyPWKTXSOZYIMWMJ-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline?
The IUPAC name of 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline (CID 114223944) is 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline is Fc1cc(Cl)cc(NCC2CCC(F)(F)C2)c1.
What is the InChIKey of 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline?
The InChIKey is PWKTXSOZYIMWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N/c13-9-3-10(14)5-11(4-9)17-7-8-1-2-12(15,16)6-8/h3-5,8,17H,1-2,6-7H2.
What are the key properties of 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline?
3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline has a molecular weight of 263.69 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline is sourced from PubChem (CID 114223944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).