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

C7H11ClF3NO — CID 114299586

IUPACN-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11ClF3NO/c1-5(4-8)12-6(13)2-3-7(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyRPNBKRUNFIGCJI-UHFFFAOYSA-N
MW217.62 g/mol
LogP2.07
Rot. Bonds4

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

N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114299586) has the molecular formula C7H11ClF3NO and a molecular weight of 217.62 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114299586
Molecular FormulaC7H11ClF3NO
Molecular Weight217.62 g/mol
Exact Mass217.05
IUPAC NameN-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11ClF3NO/c1-5(4-8)12-6(13)2-3-7(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyRPNBKRUNFIGCJI-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.62
LogP ≤ 52.07
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

2-chloro-N-(2,2,2-trifluoroethyl)propanamide
CID 3799469
n-(2-Chloroethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 257250
3-chloro-N-(propan-2-yl)propanamide
CID 5220401
Butanamide, N-(2-chloroethyl)-
CID 148544
(2R)-2-chloro-N-(2,2,2-trifluoroethyl)propanamide
CID 7127700
3-chloro-2,2,3,3-tetrafluoro-N-(methylethyl)propanamide
CID 3835461
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
4,4,4-trifluoro-N-propan-2-ylbutanamide
CID 65710347
2-chloro-N-ethyl-2-fluorobutanamide
CID 87187167

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide (CID 114299586) is N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide is CC(CCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is RPNBKRUNFIGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO/c1-5(4-8)12-6(13)2-3-7(9,10)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 217.62 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114299586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).