trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine

C12H18F2N2 — CID 70875650

IUPACtrans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
SMILESNC1C[C@@H](N)CC[C@@H]1C1CC(F)=CC=C1F
InChIInChI=1S/C12H18F2N2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4,8-10,12H,2-3,5-6,15-16H2/t8-,9+,10?,12?/m0/s1
InChIKeyVQLXEHYEPSUYJR-SKMKEBHYSA-N
MW228.29 g/mol
LogP2.17
Rot. Bonds1

About trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine

trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine (PubChem CID 70875650) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
PubChem CID70875650
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
SMILESNC1C[C@@H](N)CC[C@@H]1C1CC(F)=CC=C1F
InChIInChI=1S/C12H18F2N2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4,8-10,12H,2-3,5-6,15-16H2/t8-,9+,10?,12?/m0/s1
InChIKeyVQLXEHYEPSUYJR-SKMKEBHYSA-N
XLogP2.17
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine (CID 70875650) is trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine is NC1C[C@@H](N)CC[C@@H]1C1CC(F)=CC=C1F.
What is the InChIKey of trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The InChIKey is VQLXEHYEPSUYJR-SKMKEBHYSA-N. The full InChI is InChI=1S/C12H18F2N2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4,8-10,12H,2-3,5-6,15-16H2/t8-,9+,10?,12?/m0/s1.
What are the key properties of trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-(2,5-difluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 70875650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).