1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine

C12H16F5N — CID 166972177

IUPAC1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine
SMILESC=C(C(=C)C(F)(F)F)C1CC1C(F)(F)C(N)CC
InChIInChI=1S/C12H16F5N/c1-4-10(18)11(13,14)9-5-8(9)6(2)7(3)12(15,16)17/h8-10H,2-5,18H2,1H3
InChIKeySEMWTOZFZBSQGC-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.67
Rot. Bonds5

About 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine

1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine (PubChem CID 166972177) has the molecular formula C12H16F5N and a molecular weight of 269.26 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine.

Molecular Properties

Compound Name1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine
PubChem CID166972177
Molecular FormulaC12H16F5N
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine
SMILESC=C(C(=C)C(F)(F)F)C1CC1C(F)(F)C(N)CC
InChIInChI=1S/C12H16F5N/c1-4-10(18)11(13,14)9-5-8(9)6(2)7(3)12(15,16)17/h8-10H,2-5,18H2,1H3
InChIKeySEMWTOZFZBSQGC-UHFFFAOYSA-N
XLogP3.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine?
The IUPAC name of 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine (CID 166972177) is 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine.
What is the SMILES notation for 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine?
The canonical SMILES for 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine is C=C(C(=C)C(F)(F)F)C1CC1C(F)(F)C(N)CC.
What is the InChIKey of 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine?
The InChIKey is SEMWTOZFZBSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5N/c1-4-10(18)11(13,14)9-5-8(9)6(2)7(3)12(15,16)17/h8-10H,2-5,18H2,1H3.
What are the key properties of 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine?
1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine has a molecular weight of 269.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-[3-(trifluoromethyl)buta-1,3-dien-2-yl]cyclopropyl]butan-2-amine is sourced from PubChem (CID 166972177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).