N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide

C8H13ClF3NO — CID 114294556

IUPACN-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-2-6(5-9)13-7(14)3-4-8(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyWAXPTLPWJRYYAU-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.46
Rot. Bonds5

About N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide

N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114294556) has the molecular formula C8H13ClF3NO and a molecular weight of 231.64 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114294556
Molecular FormulaC8H13ClF3NO
Molecular Weight231.64 g/mol
Exact Mass231.06
IUPAC NameN-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-2-6(5-9)13-7(14)3-4-8(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyWAXPTLPWJRYYAU-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 24709107
4-chloro-4,4-difluoro-N-propan-2-ylbutanamide
CID 54024211
N-butyl-4-chloro-4,4-difluorobutanamide
CID 54146455
4-chloro-N-ethyl-4,4-difluorobutanamide
CID 54472121
4-chloro-N-(4,4-difluoro-cyclohexyl)-butyramide
CID 57878592
N-(2-chloroethyl)-2,2-difluoropropanamide
CID 87839601
2-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 90734304
4-chloro-N-(2,2-difluoroethyl)butanamide
CID 115406166
(2R)-2-chloro-N-(2,2,2-trifluoroethyl)pentanamide
CID 118857556
N-(1-chloro-2,2,2-trifluoroethyl)butanamide
CID 122468683
N-(4-chloro-4,4-difluorobutyl)butanamide
CID 174409982
5-chloro-2,2,3,3,4,4,5,5-octafluoro-N-(methylethyl)pentanamide
CID 4085451

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide (CID 114294556) is N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide is CCC(CCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is WAXPTLPWJRYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO/c1-2-6(5-9)13-7(14)3-4-8(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 231.64 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114294556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).