6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal

C31H38FNO — CID 145234936

IUPAC6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal
SMILESC=CC=O.CCCCCC1CCC(c2ccc(-c3ccc4cc(NC)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H34FN.C3H4O/c1-3-4-5-6-20-7-9-21(10-8-20)24-14-16-27(28(29)19-24)25-12-11-23-18-26(30-2)15-13-22(23)17-25;1-2-3-4/h11-21,30H,3-10H2,1-2H3;2-3H,1H2
InChIKeyMRNLDNQRGVBHOP-UHFFFAOYSA-N
MW459.65 g/mol
LogP8.91
Rot. Bonds8

About 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal

6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal (PubChem CID 145234936) has the molecular formula C31H38FNO and a molecular weight of 459.65 g/mol. Its IUPAC name is 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal.

Molecular Properties

Compound Name6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal
PubChem CID145234936
Molecular FormulaC31H38FNO
Molecular Weight459.65 g/mol
Exact Mass459.29
IUPAC Name6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal
SMILESC=CC=O.CCCCCC1CCC(c2ccc(-c3ccc4cc(NC)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H34FN.C3H4O/c1-3-4-5-6-20-7-9-21(10-8-20)24-14-16-27(28(29)19-24)25-12-11-23-18-26(30-2)15-13-22(23)17-25;1-2-3-4/h11-21,30H,3-10H2,1-2H3;2-3H,1H2
InChIKeyMRNLDNQRGVBHOP-UHFFFAOYSA-N
XLogP8.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
CID 142282274
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
N-[3-[6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalen-2-yl]propyl]prop-2-enamide
CID 134244287
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
CID 160628288
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1-fluoronaphthalen-2-ol
CID 139850003
1-[4-[(E)-2-(4-ethylphenyl)ethenyl]phenyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 19906956
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155655000
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal?
The IUPAC name of 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal (CID 145234936) is 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal.
What is the SMILES notation for 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal?
The canonical SMILES for 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal is C=CC=O.CCCCCC1CCC(c2ccc(-c3ccc4cc(NC)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal?
The InChIKey is MRNLDNQRGVBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN.C3H4O/c1-3-4-5-6-20-7-9-21(10-8-20)24-14-16-27(28(29)19-24)25-12-11-23-18-26(30-2)15-13-22(23)17-25;1-2-3-4/h11-21,30H,3-10H2,1-2H3;2-3H,1H2.
What are the key properties of 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal?
6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal has a molecular weight of 459.65 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal is sourced from PubChem (CID 145234936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).