N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide

C9H13ClF3NO — CID 115455956

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCC1(CCl)CC1
InChIInChI=1S/C9H13ClF3NO/c10-5-8(3-4-8)6-14-7(15)1-2-9(11,12)13/h1-6H2,(H,14,15)
InChIKeyFEPBCJKGVBCDGH-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.46
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide (PubChem CID 115455956) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide
PubChem CID115455956
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NCC1(CCl)CC1
InChIInChI=1S/C9H13ClF3NO/c10-5-8(3-4-8)6-14-7(15)1-2-9(11,12)13/h1-6H2,(H,14,15)
InChIKeyFEPBCJKGVBCDGH-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
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

2,2-dichloro-1-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 45840375
4-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 24709107
4-chloro-N-(2,2-difluoroethyl)butanamide
CID 115406166
4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide
CID 3619287
N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
CID 15577176
(1R)-2,2-dichloro-1-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 51969477
(1S)-2,2-dichloro-1-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 51969478
5-chloro-N-(3,3,3-trifluoropropyl)pentanamide
CID 63226674
4-chloro-N-(3,3,3-trifluoropropyl)butanamide
CID 63308495
3-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)propanamide
CID 63665504
N-(3-chloropropyl)-4,4,4-trifluorobutanamide
CID 65711155
N-(4-chlorobutan-2-yl)-4,4,4-trifluorobutanamide
CID 83180325

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide (CID 115455956) is N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide?
The InChIKey is FEPBCJKGVBCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c10-5-8(3-4-8)6-14-7(15)1-2-9(11,12)13/h1-6H2,(H,14,15).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide has a molecular weight of 243.66 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-(chloromethyl)cyclopropyl]methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 115455956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).