2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline

C28H30FNO — CID 88645744

IUPAC2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCCC)cc1
InChIInChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h2,6-8,11-18,21,30H,4,9-10,19-20H2,1,3H3
InChIKeyMQYUYIGFXDUYQW-UHFFFAOYSA-N
MW415.55 g/mol
LogP7.27
Rot. Bonds10

About 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline

2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline (PubChem CID 88645744) has the molecular formula C28H30FNO and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
PubChem CID88645744
Molecular FormulaC28H30FNO
Molecular Weight415.55 g/mol
Exact Mass415.23
IUPAC Name2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCCC)cc1
InChIInChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h2,6-8,11-18,21,30H,4,9-10,19-20H2,1,3H3
InChIKeyMQYUYIGFXDUYQW-UHFFFAOYSA-N
XLogP7.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937
5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
CID 88645440
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
CID 70413109
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
2-fluoro-4-hexoxy-N-phenylaniline
CID 160967135

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline?
The IUPAC name of 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline (CID 88645744) is 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline.
What is the SMILES notation for 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline?
The canonical SMILES for 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline is C#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(OCCC)cc1.
What is the InChIKey of 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline?
The InChIKey is MQYUYIGFXDUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO/c1-4-20-31-25-16-14-23(15-17-25)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)30-24-11-7-6-8-12-24/h2,6-8,11-18,21,30H,4,9-10,19-20H2,1,3H3.
What are the key properties of 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline?
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline has a molecular weight of 415.55 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline is sourced from PubChem (CID 88645744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).