N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine

C12H20FN — CID 90831730

IUPACN-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
SMILESCC1=CC(F)=CCC1CNCC(C)C
InChIInChI=1S/C12H20FN/c1-9(2)7-14-8-11-4-5-12(13)6-10(11)3/h5-6,9,11,14H,4,7-8H2,1-3H3
InChIKeyAAEWHSMOPVUROT-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.05
Rot. Bonds4

About N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine

N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine (PubChem CID 90831730) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
PubChem CID90831730
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC NameN-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
SMILESCC1=CC(F)=CCC1CNCC(C)C
InChIInChI=1S/C12H20FN/c1-9(2)7-14-8-11-4-5-12(13)6-10(11)3/h5-6,9,11,14H,4,7-8H2,1-3H3
InChIKeyAAEWHSMOPVUROT-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89035224
(3Z)-N-(2-fluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 89153630
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
CID 89290253
1-[(6R)-4-ethyl-6-fluoro-3-methylcyclohexa-2,4-dien-1-yl]ethanamine
CID 89318310
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
4-(4-Fluorocyclohexa-1,3-dien-1-yl)piperidine
CID 89358844
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine (CID 90831730) is N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine is CC1=CC(F)=CCC1CNCC(C)C.
What is the InChIKey of N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is AAEWHSMOPVUROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-9(2)7-14-8-11-4-5-12(13)6-10(11)3/h5-6,9,11,14H,4,7-8H2,1-3H3.
What are the key properties of N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine?
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 90831730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).