2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine

C9H11F2N — CID 89298069

IUPAC2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine
SMILESNC1CC1C1=CC[C@H](F)C(F)=C1
InChIInChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1,3,6-7,9H,2,4,12H2/t6?,7-,9?/m0/s1
InChIKeyWCOWTMPIBGQGRQ-CRMOQAEOSA-N
MW171.19 g/mol
LogP1.86
Rot. Bonds1

About 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine

2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine (PubChem CID 89298069) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine.

Molecular Properties

Compound Name2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine
PubChem CID89298069
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Name2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine
SMILESNC1CC1C1=CC[C@H](F)C(F)=C1
InChIInChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1,3,6-7,9H,2,4,12H2/t6?,7-,9?/m0/s1
InChIKeyWCOWTMPIBGQGRQ-CRMOQAEOSA-N
XLogP1.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine?
The IUPAC name of 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine (CID 89298069) is 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine.
What is the SMILES notation for 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine?
The canonical SMILES for 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine is NC1CC1C1=CC[C@H](F)C(F)=C1.
What is the InChIKey of 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine?
The InChIKey is WCOWTMPIBGQGRQ-CRMOQAEOSA-N. The full InChI is InChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1,3,6-7,9H,2,4,12H2/t6?,7-,9?/m0/s1.
What are the key properties of 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine?
2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine has a molecular weight of 171.19 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4,5-difluorocyclohexa-1,5-dien-1-yl]cyclopropan-1-amine is sourced from PubChem (CID 89298069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).