N-butan-2-yl-N-(trifluoromethyl)formamide

C6H10F3NO — CID 87321578

IUPACN-butan-2-yl-N-(trifluoromethyl)formamide
SMILESCCC(C)N(C=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO/c1-3-5(2)10(4-11)6(7,8)9/h4-5H,3H2,1-2H3
InChIKeyRXFYROGMMABUGI-UHFFFAOYSA-N
MW169.15 g/mol
LogP1.76
Rot. Bonds3

About N-butan-2-yl-N-(trifluoromethyl)formamide

N-butan-2-yl-N-(trifluoromethyl)formamide (PubChem CID 87321578) has the molecular formula C6H10F3NO and a molecular weight of 169.15 g/mol. Its IUPAC name is N-butan-2-yl-N-(trifluoromethyl)formamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(trifluoromethyl)formamide
PubChem CID87321578
Molecular FormulaC6H10F3NO
Molecular Weight169.15 g/mol
Exact Mass169.07
IUPAC NameN-butan-2-yl-N-(trifluoromethyl)formamide
SMILESCCC(C)N(C=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO/c1-3-5(2)10(4-11)6(7,8)9/h4-5H,3H2,1-2H3
InChIKeyRXFYROGMMABUGI-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(trifluoromethyl)formamide?
The IUPAC name of N-butan-2-yl-N-(trifluoromethyl)formamide (CID 87321578) is N-butan-2-yl-N-(trifluoromethyl)formamide.
What is the SMILES notation for N-butan-2-yl-N-(trifluoromethyl)formamide?
The canonical SMILES for N-butan-2-yl-N-(trifluoromethyl)formamide is CCC(C)N(C=O)C(F)(F)F.
What is the InChIKey of N-butan-2-yl-N-(trifluoromethyl)formamide?
The InChIKey is RXFYROGMMABUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO/c1-3-5(2)10(4-11)6(7,8)9/h4-5H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-N-(trifluoromethyl)formamide?
N-butan-2-yl-N-(trifluoromethyl)formamide has a molecular weight of 169.15 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(trifluoromethyl)formamide is sourced from PubChem (CID 87321578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).