N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

C9H5ClF7N — CID 151001244

IUPACN-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(c1ccc(NCl)cc1)C(F)(F)F
InChIInChI=1S/C9H5ClF7N/c10-18-6-3-1-5(2-4-6)7(11,8(12,13)14)9(15,16)17/h1-4,18H
InChIKeyLUDKINPGWONREV-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.54
Rot. Bonds2

About N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (PubChem CID 151001244) has the molecular formula C9H5ClF7N and a molecular weight of 295.59 g/mol. Its IUPAC name is N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.

Molecular Properties

Compound NameN-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
PubChem CID151001244
Molecular FormulaC9H5ClF7N
Molecular Weight295.59 g/mol
Exact Mass295.00
IUPAC NameN-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(c1ccc(NCl)cc1)C(F)(F)F
InChIInChI=1S/C9H5ClF7N/c10-18-6-3-1-5(2-4-6)7(11,8(12,13)14)9(15,16)17/h1-4,18H
InChIKeyLUDKINPGWONREV-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The IUPAC name of N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (CID 151001244) is N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.
What is the SMILES notation for N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The canonical SMILES for N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is FC(F)(F)C(F)(c1ccc(NCl)cc1)C(F)(F)F.
What is the InChIKey of N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The InChIKey is LUDKINPGWONREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF7N/c10-18-6-3-1-5(2-4-6)7(11,8(12,13)14)9(15,16)17/h1-4,18H.
What are the key properties of N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline has a molecular weight of 295.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is sourced from PubChem (CID 151001244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).