N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine

C13H18FN — CID 89290253

IUPACN-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
SMILESC=CC(NCC1CC1)[C@H]1C=CC(F)=CC1
InChIInChI=1S/C13H18FN/c1-2-13(15-9-10-3-4-10)11-5-7-12(14)8-6-11/h2,5,7-8,10-11,13,15H,1,3-4,6,9H2/t11-,13?/m0/s1
InChIKeyCIFWDEXKLBXSPZ-AMGKYWFPSA-N
MW207.29 g/mol
LogP2.97
Rot. Bonds5

About N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine

N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine (PubChem CID 89290253) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
PubChem CID89290253
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC NameN-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
SMILESC=CC(NCC1CC1)[C@H]1C=CC(F)=CC1
InChIInChI=1S/C13H18FN/c1-2-13(15-9-10-3-4-10)11-5-7-12(14)8-6-11/h2,5,7-8,10-11,13,15H,1,3-4,6,9H2/t11-,13?/m0/s1
InChIKeyCIFWDEXKLBXSPZ-AMGKYWFPSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine (CID 89290253) is N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine is C=CC(NCC1CC1)[C@H]1C=CC(F)=CC1.
What is the InChIKey of N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine?
The InChIKey is CIFWDEXKLBXSPZ-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H18FN/c1-2-13(15-9-10-3-4-10)11-5-7-12(14)8-6-11/h2,5,7-8,10-11,13,15H,1,3-4,6,9H2/t11-,13?/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine?
N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine has a molecular weight of 207.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine is sourced from PubChem (CID 89290253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).