4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine

C18H28FN — CID 146303729

IUPAC4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine
SMILESNC1CCC(C2CCC(C3=CCC(F)C=C3)CC2)CC1
InChIInChI=1S/C18H28FN/c19-17-9-5-15(6-10-17)13-1-3-14(4-2-13)16-7-11-18(20)12-8-16/h5-6,9,13-14,16-18H,1-4,7-8,10-12,20H2
InChIKeyNEFFVFPQMQKKAQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.53
Rot. Bonds2

About 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine

4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine (PubChem CID 146303729) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine
PubChem CID146303729
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine
SMILESNC1CCC(C2CCC(C3=CCC(F)C=C3)CC2)CC1
InChIInChI=1S/C18H28FN/c19-17-9-5-15(6-10-17)13-1-3-14(4-2-13)16-7-11-18(20)12-8-16/h5-6,9,13-14,16-18H,1-4,7-8,10-12,20H2
InChIKeyNEFFVFPQMQKKAQ-UHFFFAOYSA-N
XLogP4.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine (CID 146303729) is 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine is NC1CCC(C2CCC(C3=CCC(F)C=C3)CC2)CC1.
What is the InChIKey of 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine?
The InChIKey is NEFFVFPQMQKKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN/c19-17-9-5-15(6-10-17)13-1-3-14(4-2-13)16-7-11-18(20)12-8-16/h5-6,9,13-14,16-18H,1-4,7-8,10-12,20H2.
What are the key properties of 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine?
4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexyl]cyclohexan-1-amine is sourced from PubChem (CID 146303729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).