N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide

C11H18ClF3INO — CID 135001071

IUPACN,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide
SMILESCCCCN(CCCC)C(=O)C(Cl)(I)C(F)(F)F
InChIInChI=1S/C11H18ClF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3
InChIKeyZJOFGXMBGPNCJZ-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.35
Rot. Bonds7

About N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide

N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide (PubChem CID 135001071) has the molecular formula C11H18ClF3INO and a molecular weight of 399.62 g/mol. Its IUPAC name is N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide.

Molecular Properties

Compound NameN,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide
PubChem CID135001071
Molecular FormulaC11H18ClF3INO
Molecular Weight399.62 g/mol
Exact Mass399.01
IUPAC NameN,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide
SMILESCCCCN(CCCC)C(=O)C(Cl)(I)C(F)(F)F
InChIInChI=1S/C11H18ClF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3
InChIKeyZJOFGXMBGPNCJZ-UHFFFAOYSA-N
XLogP4.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-2,2-dichloro-3,3,3-trifluoropropanamide
CID 102177354
N,N-dibutyl-2-chloro-3,3,3-trifluoropropanamide
CID 102177351
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)propanamide
CID 60948528
N-butyl-N-(2-chloroethyl)-4,4,4-trifluorobutanamide
CID 65714444
N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 71672614
2-chloro-3,3,3-trifluoro-N,N-dipentyl-2-(trifluoromethyl)propanamide
CID 71672622

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide?
The IUPAC name of N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide (CID 135001071) is N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide.
What is the SMILES notation for N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide?
The canonical SMILES for N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide is CCCCN(CCCC)C(=O)C(Cl)(I)C(F)(F)F.
What is the InChIKey of N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide?
The InChIKey is ZJOFGXMBGPNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF3INO/c1-3-5-7-17(8-6-4-2)9(18)10(12,16)11(13,14)15/h3-8H2,1-2H3.
What are the key properties of N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide?
N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide has a molecular weight of 399.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-chloro-3,3,3-trifluoro-2-iodopropanamide is sourced from PubChem (CID 135001071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).