(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine

C9H12FN — CID 155573764

IUPAC(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine
SMILESCC1=C(CN)C=CC(F)C=C1
InChIInChI=1S/C9H12FN/c1-7-2-4-9(10)5-3-8(7)6-11/h2-5,9H,6,11H2,1H3
InChIKeyNCMUOLKJBQIVNC-UHFFFAOYSA-N
MW153.20 g/mol
LogP1.73
Rot. Bonds1

About (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine

(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine (PubChem CID 155573764) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine.

Molecular Properties

Compound Name(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine
PubChem CID155573764
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine
SMILESCC1=C(CN)C=CC(F)C=C1
InChIInChI=1S/C9H12FN/c1-7-2-4-9(10)5-3-8(7)6-11/h2-5,9H,6,11H2,1H3
InChIKeyNCMUOLKJBQIVNC-UHFFFAOYSA-N
XLogP1.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-Difluorocyclohexa-1,5-dien-1-yl)methanamine
CID 70311731
(1E,3Z)-4-methyl-2-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 88063248
(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dien-1-amine
CID 88266399
(2E,4E)-5-fluoro-4-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine
CID 88267041
(E)-4-fluoro-2-methylidenehex-3-en-1-amine
CID 88557724
(1Z,3Z)-5-fluoro-2-methylhexa-1,3,5-trien-1-amine
CID 88579423
(2E,4Z)-6-fluoro-2-methylhepta-2,4,6-trien-1-amine
CID 88590092
(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine
CID 89084822
(Z)-5-fluoro-2-methylidenehept-3-en-1-amine
CID 89090828
(4-Fluorocyclohexa-1,5-dien-1-yl)methanamine
CID 89090864
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-1-amine
CID 89099064

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine?
The IUPAC name of (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine (CID 155573764) is (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine.
What is the SMILES notation for (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine?
The canonical SMILES for (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine is CC1=C(CN)C=CC(F)C=C1.
What is the InChIKey of (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine?
The InChIKey is NCMUOLKJBQIVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN/c1-7-2-4-9(10)5-3-8(7)6-11/h2-5,9H,6,11H2,1H3.
What are the key properties of (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine?
(5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine has a molecular weight of 153.20 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylcyclohepta-1,3,6-trien-1-yl)methanamine is sourced from PubChem (CID 155573764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).