5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde

C13H16F3NOS — CID 87065762

IUPAC5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde
SMILESCCCN(CC1CC1)c1cc(C(F)(F)F)c(C=O)s1
InChIInChI=1S/C13H16F3NOS/c1-2-5-17(7-9-3-4-9)12-6-10(13(14,15)16)11(8-18)19-12/h6,8-9H,2-5,7H2,1H3
InChIKeyLOJIUPVMANCBFJ-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.21
Rot. Bonds6

About 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde

5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde (PubChem CID 87065762) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde
PubChem CID87065762
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde
SMILESCCCN(CC1CC1)c1cc(C(F)(F)F)c(C=O)s1
InChIInChI=1S/C13H16F3NOS/c1-2-5-17(7-9-3-4-9)12-6-10(13(14,15)16)11(8-18)19-12/h6,8-9H,2-5,7H2,1H3
InChIKeyLOJIUPVMANCBFJ-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde (CID 87065762) is 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde is CCCN(CC1CC1)c1cc(C(F)(F)F)c(C=O)s1.
What is the InChIKey of 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde?
The InChIKey is LOJIUPVMANCBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-2-5-17(7-9-3-4-9)12-6-10(13(14,15)16)11(8-18)19-12/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde?
5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde has a molecular weight of 291.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropylmethyl(propyl)amino]-3-(trifluoromethyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 87065762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).