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

C12H17F3N2 — CID 70875671

IUPACtrans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
SMILESNC1C[C@@H](N)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C12H17F3N2/c13-9-5-11(15)10(14)4-8(9)7-2-1-6(16)3-12(7)17/h5-8,12H,1-4,16-17H2/t6-,7+,8?,12?/m0/s1
InChIKeyKZAGWBPEPMHXST-BBHYZEHCSA-N
MW246.28 g/mol
LogP2.46
Rot. Bonds1

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

trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine (PubChem CID 70875671) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
PubChem CID70875671
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Nametrans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine
SMILESNC1C[C@@H](N)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C12H17F3N2/c13-9-5-11(15)10(14)4-8(9)7-2-1-6(16)3-12(7)17/h5-8,12H,1-4,16-17H2/t6-,7+,8?,12?/m0/s1
InChIKeyKZAGWBPEPMHXST-BBHYZEHCSA-N
XLogP2.46
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.46
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-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine (CID 70875671) is trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine is NC1C[C@@H](N)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
The InChIKey is KZAGWBPEPMHXST-BBHYZEHCSA-N. The full InChI is InChI=1S/C12H17F3N2/c13-9-5-11(15)10(14)4-8(9)7-2-1-6(16)3-12(7)17/h5-8,12H,1-4,16-17H2/t6-,7+,8?,12?/m0/s1.
What are the key properties of trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine?
trans-(1S,4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine has a molecular weight of 246.28 g/mol, XLogP of 2.46, 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-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 70875671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).